Graph Neural Network-Based Molecular Property Prediction with Patch Aggregation.

Graph neural networks (GNNs) have emerged as powerful tools for quantum chemical property prediction, leveraging the inherent graph structure of molecular systems. GNNs depend on an edge-to-node aggregation mechanism for combining edge representations into node representations. Unfortunately, existing learnable edge-to-node aggregation methods substantially increase the number of parameters and, thus, the computational cost relative to simple sum aggregation. Worse, as we report here, they often fail to improve predictive accuracy. We therefore propose a novel learnable edge-to-node aggregation mechanism that aims to improve the accuracy and parameter efficiency of GNNs in predicting molecular properties. The new mechanism, called "patch aggregation", is inspired by the Multi-Head Attention and Mixture of Experts machine learning techniques. We have incorporated the patch aggregation method into the specialized, state-of-the-art GNN models SchNet, DimeNet++, SphereNet, TensorNet, and VisNet and show that patch aggregation consistently outperforms existing learnable and nonlearnable aggregation techniques (sum, multilayer perceptron, softmax, and set transformer aggregation) in the prediction of molecular properties such as QM9 thermodynamic properties and MD17 molecular dynamics trajectory energies and forces. We also find that patch aggregation not only improves prediction accuracy but also is parameter-efficient, making it an attractive option for practical applications for which computational resources are limited. Further, we show that Patch aggregation can be applied across different GNN models. Overall, Patch aggregation is a powerful edge-to-node aggregation mechanism that improves the accuracy of molecular property predictions by GNNs.